ELECTROSTATIC POTENTIAL MOLECULAR-SURFACES
ELECTROSTATIC POTENTIAL MOLECULAR-SURFACES
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DOI：
10.1073/pnas.79.12.3754
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发表时间：
1982-01-01
期刊：
影响因子：
--
通讯作者：
KOLLMAN, PA
中科院分区：
文献类型：
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作者：
WEINER, PK;LANGRIDGE, R;KOLLMAN, PA
胰蛋白酶，[牛胰腺]胰蛋白酶抑制剂，[人]前白蛋白及其甲状腺素复合物，双螺旋DNA片段和netropsin-DNA复合物的静电势的彩色编码计算机图形表示说明了大分子-配体相互作用中的静电和地形互补性。这种方法在揭示分子间特异性方面是强大的，并且显示出在药物设计中具有预测价值的前景。
Color-coded computer graphics representations of the electrostatic potentials of trypsin, [bovine pancreatic] trypsin-inhibitor, [human] prealbumin and its thyroxine complex, fragments of double-helical DNA, and a netropsin-DNA complex illustrate the electrostatic and topographic complementarity in macromolecule-ligand interactions. This approach is powerful in revealing intermolecular specificity and shows promise of having predictive value in drug design.